Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 0983e6 was b4f72c, checked in by Frederik Heber <heber@…>, 12 years ago |
|
ExportGraph_ToFiles now does not require molecule reference anymore.
- SortIndex is now just a dummy (identity) map.
- FragmentationAction combines all graphs from each Fragmentationm call and
exports these in one go.
|
-
Property mode
set to
100644
|
|
File size:
513 bytes
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| Line | |
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| 1 | /*
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| 2 | * SortIndex.hpp
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| 3 | *
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| 4 | * Created on: Sep 20, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef SORTINDEX_HPP_
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| 9 | #define SORTINDEX_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | #include <map>
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| 18 |
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| 19 | #include "types.hpp"
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| 20 |
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| 21 | class molecule;
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| 22 |
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| 23 | /** This is just a wrapper class meant for refactoring. It emulates a map.
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| 24 | *
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| 25 | */
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| 26 | class SortIndex_t
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| 27 | {
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| 28 | public:
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| 29 | SortIndex_t();
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| 30 |
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| 31 | int find(atomId_t id) const;
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| 32 |
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| 33 | private:
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| 34 | typedef std::map<atomId_t, int> index_t;
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| 35 | index_t index;
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| 36 | };
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| 37 |
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| 38 |
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| 39 | #endif /* SORTINDEX_HPP_ */
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